Abstract
AbstractA continuum stress measure is derived from molecular dynamics equations using a generalized mathematical homogenization (GMH) theory. GMH consists of solving a coupled fine‐scale (atomistic unit cell) problem and a coarse‐scale (continuum) problem. The fine‐scale problem derived can be interpreted as a molecular statics (at 0 K) problem, where the coarse‐scale problem derived is a constitutive law‐free continuum equation, which calculates the Cauchy stress directly from atomistics. The continuum stress derived is compared to various versions of the virial stress formula. Copyright © 2005 John Wiley & Sons, Ltd.
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